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

• ChemBase编号: 513089
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(C)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC(C)C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C20H35N5O/c1-5-25-18-8-7-16(21-14-15(2)3)13-17(18)19(22-25)20(26)24-10-6-9-23(4)11-12-24/h15-16,21H,5-14H2,1-4H3
• InChIKey: ODLNKXWROOXLJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-isobutyl-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): -3.63244
• LogD (pH = 7.4): -1.2566634
• Log P: 1.748467
• 摩尔折射率: 118.4848 cm^3
• 极化性: 40.800076 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: 1.02
• LOG S: -2.9
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3