N-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide

• ChemBase编号: 623347
• 分子式: C16H21ClN6O
• 平均质量: 348.83054
• 单一同位素质量: 348.146537
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(CNC(=O)c2nccnc2)CC1
• Canonical SMILES: O=C(c1cnccn1)NCC1CCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C16H21ClN6O/c1-11-13(15(17)22(2)21-11)10-23-6-3-12(9-23)7-20-16(24)14-8-18-4-5-19-14/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,20,24)
• InChIKey: WMNGKLWYGNWXCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide
• IUPAC传统名: N-({1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide
• 别名: N-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.521765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3872738
• LogD (pH = 7.4): -0.71802187
• Log P: -0.31477875
• 摩尔折射率: 103.83 cm^3
• 极化性: 35.10523 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.23
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5