N-(adamantan-2-ylmethyl)-1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 838255
• 分子式: C27H43N5O
• 平均质量: 453.66322
• 单一同位素质量: 453.34676102
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1C2CC3CC1CC(C2)C3)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1C2CC3CC1CC(C2)C3)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C27H43N5O/c1-3-32-25-6-5-22(28-17-24-20-12-18-11-19(14-20)15-21(24)13-18)16-23(25)26(29-32)27(33)31-8-4-7-30(2)9-10-31/h18-22,24,28H,3-17H2,1-2H3
• InChIKey: QCBJQNXXKDLORL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(adamantan-2-ylmethyl)-1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2-adamantylmethyl)-1-ethyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5473256
• LogD (pH = 7.4): -0.26789492
• Log P: 2.8390718
• 摩尔折射率: 145.0756 cm^3
• 极化性: 51.506134 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.6
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4