5-[bis(prop-2-en-1-yl)amino]-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 447898
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c12c(nn(c1CCC(C2)N(CC=C)CC=C)CC)C(=O)NCc1ccncc1
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2CC)C(=O)NCc1ccncc1)CC=C
• InChI: InChI=1S/C22H29N5O/c1-4-13-26(14-5-2)18-7-8-20-19(15-18)21(25-27(20)6-3)22(28)24-16-17-9-11-23-12-10-17/h4-5,9-12,18H,1-2,6-8,13-16H2,3H3,(H,24,28)
• InChIKey: PWMUYPHMCIBIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[bis(prop-2-en-1-yl)amino]-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[bis(prop-2-en-1-yl)amino]-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(diallylamino)-1-ethyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.223032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.025308227
• LogD (pH = 7.4): 1.8568856
• Log P: 2.7257566
• 摩尔折射率: 125.0042 cm^3
• 极化性: 42.68842 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.89
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8