5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 381004
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)CCC1CCOCC1
• InChI: InChI=1S/C20H25N5O2/c1-24(9-6-15-7-10-27-11-8-15)20(26)18-12-16(22-23-18)13-25-14-21-17-4-2-3-5-19(17)25/h2-5,12,14-15H,6-11,13H2,1H3,(H,22,23)
• InChIKey: ZRLIZGRBWOVLGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.521624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6189684
• LogD (pH = 7.4): 1.8951869
• Log P: 1.9040828
• 摩尔折射率: 104.514 cm^3
• 极化性: 40.341915 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.0
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6