5-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 373344
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(n[nH]c(c1)C)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C16H21N5O/c1-12-9-15(20-19-12)16(22)18-14-6-4-8-21(11-14)10-13-5-2-3-7-17-13/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3,(H,18,22)(H,19,20)
• InChIKey: KTJBXTNMAWXALU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-methyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.007097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0067327986
• LogD (pH = 7.4): 0.9600074
• Log P: 1.0096395
• 摩尔折射率: 85.662 cm^3
• 极化性: 32.285435 Å^3
• 极化表面积: 73.91 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: 1.32
• LOG S: -3.29
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4