N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-5-methyl-1-[(methylcarbamoyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 442233
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N[C@@H]1[C@H](NC2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1nn(c(c1)C)CC(=O)NC
• InChI: InChI=1S/C19H32N6O2/c1-4-24-9-7-14(8-10-24)21-15-5-6-16(15)22-19(27)17-11-13(2)25(23-17)12-18(26)20-3/h11,14-16,21H,4-10,12H2,1-3H3,(H,20,26)(H,22,27)/t15-,16+/m1/s1
• InChIKey: XOXDPVZJGGXXOG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-5-methyl-1-[(methylcarbamoyl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-5-methyl-1-[(methylcarbamoyl)methyl]pyrazole-3-carboxamide
• 别名: N-{(1S*,2R*)-2-[(1-ethyl-4-piperidinyl)amino]cyclobutyl}-5-methyl-1-[2-(methylamino)-2-oxoethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.234295
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.707913
• LogD (pH = 7.4): -3.3169346
• Log P: -0.49990708
• 摩尔折射率: 116.3232 cm^3
• 极化性: 40.34625 Å^3
• 极化表面积: 91.29 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: 5
• 质子供体: 3
• Log P: -1.28
• LOG S: -2.16
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 7