N-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 772572
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1([nH]nc(c1)C)C(=O)NCC1CN(Cc2c(nn(c2)CC)C)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(C1)CNC(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C17H26N6O/c1-4-23-11-15(13(3)21-23)10-22-6-5-14(9-22)8-18-17(24)16-7-12(2)19-20-16/h7,11,14H,4-6,8-10H2,1-3H3,(H,18,24)(H,19,20)
• InChIKey: SSBKOXXUQGYYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.89176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6906374
• LogD (pH = 7.4): -0.9303779
• Log P: -0.025703678
• 摩尔折射率: 106.6149 cm^3
• 极化性: 35.36088 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.65
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6