1-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 825155
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(=O)n(C2=CCN(Cc3c(nn(c3)CC=C)C)CC2)c2c([nH]1)cccc2
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(=CC1)n1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H23N5O/c1-3-10-24-14-16(15(2)22-24)13-23-11-8-17(9-12-23)25-19-7-5-4-6-18(19)21-20(25)26/h3-8,14H,1,9-13H2,2H3,(H,21,26)
• InChIKey: KHZRYCLCYLFQBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3,6-dihydro-2H-pyridin-4-yl)-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.716331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.989494
• LogD (pH = 7.4): 2.0636148
• Log P: 2.128613
• 摩尔折射率: 117.215 cm^3
• 极化性: 38.805733 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.48
• 极化表面积: 58.85 Å^2
• 可自由旋转的化学键: 5