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

• ChemBase编号: 400644
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cnccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccnc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H31N5O/c1-2-27-20-10-9-18(24-16-17-8-7-11-23-15-17)14-19(20)21(25-27)22(28)26-12-5-3-4-6-13-26/h7-8,11,15,18,24H,2-6,9-10,12-14,16H2,1H3
• InChIKey: DLCUQPBCUSIOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-N-(3-pyridinylmethyl)-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): -0.66344357
• LogD (pH = 7.4): 0.7722246
• Log P: 2.39882
• 摩尔折射率: 123.0238 cm^3
• 极化性: 42.441116 Å^3
• 极化表面积: 63.05 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: 1.46
• LOG S: -4.44
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4