N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 752168
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCN(CC1)CC(=O)NC1CC1)C(C)C
• InChI: InChI=1S/C19H31N5O2/c1-4-24-17(11-16(22-24)13(2)3)19(26)21-15-7-9-23(10-8-15)12-18(25)20-14-5-6-14/h11,13-15H,4-10,12H2,1-3H3,(H,20,25)(H,21,26)
• InChIKey: FTTLEGGZHCKFMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-{1-[2-(cyclopropylamino)-2-oxoethyl]-4-piperidinyl}-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4122505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1626371
• LogD (pH = 7.4): 0.3116868
• Log P: 0.51421106
• 摩尔折射率: 112.8213 cm^3
• 极化性: 38.734943 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.44
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7