N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 556428
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(C(=O)NC2CCN(CC(=O)NC3CC3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NC1CCN(CC1)CC(=O)NC1CC1
• InChI: InChI=1S/C18H29N5O2/c1-3-8-23-11-16(13(2)21-23)18(25)20-15-6-9-22(10-7-15)12-17(24)19-14-4-5-14/h11,14-15H,3-10,12H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: JTOTTXQNYXJSMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.586641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7462268
• LogD (pH = 7.4): -0.30804798
• Log P: -0.12678982
• 摩尔折射率: 108.2664 cm^3
• 极化性: 36.897938 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: 0.62
• LOG S: -2.26
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7