3-(1H-indol-3-yl)-1-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}propan-1-one

• ChemBase编号: 333219
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n12c(nnc1C)CCN(C(=O)CCc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N5O/c1-13-20-21-17-8-9-22(10-11-23(13)17)18(24)7-6-14-12-19-16-5-3-2-4-15(14)16/h2-5,12,19H,6-11H2,1H3
• InChIKey: ZYNIXSULEWEFJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-1-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}propan-1-one
• IUPAC传统名: 3-(1H-indol-3-yl)-1-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}propan-1-one
• 别名: 7-[3-(1H-indol-3-yl)propanoyl]-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92500573
• LogD (pH = 7.4): 0.92567223
• Log P: 0.92568076
• 摩尔折射率: 93.8471 cm^3
• 极化性: 36.190205 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -4.3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3