2-methyl-N-(1-{7-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide

• ChemBase编号: 330998
• 分子式: C23H39N5O
• 平均质量: 401.58866
• 单一同位素质量: 401.31546089
• SMILES: c1(n2c(nn1)CCN(CCC1=C(CCCC1(C)C)C)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: O=C(C(C)C)NC(c1nnc2n1CCN(CC2)CCC1=C(C)CCCC1(C)C)C
• InChI: InChI=1S/C23H39N5O/c1-16(2)22(29)24-18(4)21-26-25-20-10-13-27(14-15-28(20)21)12-9-19-17(3)8-7-11-23(19,5)6/h16,18H,7-15H2,1-6H3,(H,24,29)
• InChIKey: JHNXZDPRHOVKEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1-{7-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
• IUPAC传统名: 2-methyl-N-(1-{7-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
• 别名: 2-methyl-N-(1-{7-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.102368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.060933042
• LogD (pH = 7.4): 1.6565964
• Log P: 2.9338653
• 摩尔折射率: 120.244 cm^3
• 极化性: 45.810905 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.67
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5