5-{[(5-chlorothiophen-2-yl)methyl]amino}-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 720145
• 分子式: C20H28ClN5O2S
• 平均质量: 437.98662
• 单一同位素质量: 437.16522384
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1sc(cc1)Cl)C(=O)NCCN1CCOCC1
• Canonical SMILES: Clc1ccc(s1)CNC1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C20H28ClN5O2S/c1-25-17-4-2-14(23-13-15-3-5-18(21)29-15)12-16(17)19(24-25)20(27)22-6-7-26-8-10-28-11-9-26/h3,5,14,23H,2,4,6-13H2,1H3,(H,22,27)
• InChIKey: IJRBSEVJPNYFPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chlorothiophen-2-yl)methyl]amino}-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chlorothiophen-2-yl)methyl]amino}-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{[(5-chloro-2-thienyl)methyl]amino}-1-methyl-N-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.278597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2177352
• LogD (pH = 7.4): 0.8607273
• Log P: 2.2241397
• 摩尔折射率: 126.7406 cm^3
• 极化性: 44.35984 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.97
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7