3-(azepane-1-carbonyl)-N-cyclopropyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 475564
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC1CC1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1CC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H30N4O/c1-2-11-24-18-10-9-16(21-15-7-8-15)14-17(18)19(22-24)20(25)23-12-5-3-4-6-13-23/h2,15-16,21H,1,3-14H2
• InChIKey: CZHUXHJJJYQGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-cyclopropyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-cyclopropyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-cyclopropyl-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): -0.42506662
• LogD (pH = 7.4): 0.745078
• Log P: 2.7320256
• 摩尔折射率: 112.1934 cm^3
• 极化性: 38.382774 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.25
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5