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

• ChemBase编号: 563252
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1oc(cc1)C)C(=O)NCc1ccncc1
• Canonical SMILES: Cc1ccc(o1)CNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccncc1
• InChI: InChI=1S/C21H25N5O2/c1-14-3-5-17(28-14)13-23-16-4-6-19-18(11-16)20(25-26(19)2)21(27)24-12-15-7-9-22-10-8-15/h3,5,7-10,16,23H,4,6,11-13H2,1-2H3,(H,24,27)
• InChIKey: VBWYWLDHHCCZRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2290325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2456788
• LogD (pH = 7.4): 0.5839341
• Log P: 1.5076823
• 摩尔折射率: 118.7887 cm^3
• 极化性: 40.353104 Å^3
• 极化表面积: 84.98 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: 2
• Log P: 1.72
• LOG S: -4.81
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6