1-({[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 522016
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC(=O)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H22ClN5O2/c1-22-14-4-2-3-12(18)16(14)13(21-22)9-20-15(24)10-23-7-5-11(6-8-23)17(19)25/h2-4,11H,5-10H2,1H3,(H2,19,25)(H,20,24)
• InChIKey: NHOZSRUBVNWMON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[(4-chloro-1-methylindazol-3-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.077469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6515377
• LogD (pH = 7.4): -0.07516176
• Log P: 0.20778188
• 摩尔折射率: 107.122 cm^3
• 极化性: 38.079807 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.34
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5