4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-cyclopropylpiperazine-2-carboxamide

• ChemBase编号: 666795
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC(C(=O)NC2CC2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1nn(c2c1c(Cl)ccc2)C)NC1CC1
• InChI: InChI=1S/C17H22ClN5O/c1-22-15-4-2-3-12(18)16(15)13(21-22)9-23-8-7-19-14(10-23)17(24)20-11-5-6-11/h2-4,11,14,19H,5-10H2,1H3,(H,20,24)
• InChIKey: FFMCZJKTYUQUEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-cyclopropylpiperazine-2-carboxamide
• IUPAC传统名: 4-[(4-chloro-1-methylindazol-3-yl)methyl]-N-cyclopropylpiperazine-2-carboxamide
• 别名: 4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-cyclopropyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.591814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1685582
• LogD (pH = 7.4): 0.5427477
• Log P: 1.0832063
• 摩尔折射率: 104.6298 cm^3
• 极化性: 37.653694 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.62
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4