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

• ChemBase编号: 425827
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1ccncc1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccncc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H31N5O/c1-2-13-28-21-8-7-19(25-17-18-9-11-24-12-10-18)16-20(21)22(26-28)23(29)27-14-5-3-4-6-15-27/h2,9-12,19,25H,1,3-8,13-17H2
• InChIKey: BFBGGXGKUDETSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-(4-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): -0.31833172
• LogD (pH = 7.4): 1.05615
• Log P: 2.7732618
• 摩尔折射率: 127.4379 cm^3
• 极化性: 44.121475 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.68
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6