3-(azepane-1-carbonyl)-N-cyclopropyl-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 550847
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CC1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C19H30N4O/c1-2-23-17-10-9-15(20-14-7-8-14)13-16(17)18(21-23)19(24)22-11-5-3-4-6-12-22/h14-15,20H,2-13H2,1H3
• InChIKey: VXJCNDAMDLCQFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-cyclopropyl-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-cyclopropyl-1-ethyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N-cyclopropyl-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.79995596
• LogD (pH = 7.4): 0.36827502
• Log P: 2.3575838
• 摩尔折射率: 107.7793 cm^3
• 极化性: 36.704243 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -4.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3