5-[(furan-2-ylmethyl)(methyl)amino]-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 777420
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(nn(c1CCC(C2)N(Cc1occc1)C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCc1ccncc1)Cc1ccco1
• InChI: InChI=1S/C21H25N5O2/c1-25(14-17-4-3-11-28-17)16-5-6-19-18(12-16)20(24-26(19)2)21(27)23-13-15-7-9-22-10-8-15/h3-4,7-11,16H,5-6,12-14H2,1-2H3,(H,23,27)
• InChIKey: ZXICVVKBQGPXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(furan-2-ylmethyl)(methyl)amino]-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(furan-2-ylmethyl)(methyl)amino]-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2-furylmethyl)(methyl)amino]-1-methyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.22886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3186622
• LogD (pH = 7.4): 0.5351419
• Log P: 1.6911689
• 摩尔折射率: 118.9337 cm^3
• 极化性: 40.42796 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.14
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6