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

• ChemBase编号: 579249
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1CC1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1CC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H32N4O/c1-2-24-18-10-9-16(21-14-15-7-8-15)13-17(18)19(22-24)20(25)23-11-5-3-4-6-12-23/h15-16,21H,2-14H2,1H3
• InChIKey: UFZFDLVCKGOQCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-(cyclopropylmethyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-(cyclopropylmethyl)-1-ethyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N-(cyclopropylmethyl)-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): -0.54207844
• LogD (pH = 7.4): 0.21928847
• Log P: 2.6725967
• 摩尔折射率: 112.5101 cm^3
• 极化性: 38.544876 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: 1.9
• LOG S: -4.43
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4