N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 546585
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(CC1CN(c3ccccc3)CC1)C)c2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nn[nH]2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-23(19(25)15-7-8-17-18(11-15)21-22-20-17)12-14-9-10-24(13-14)16-5-3-2-4-6-16/h2-8,11,14H,9-10,12-13H2,1H3,(H,20,21,22)
• InChIKey: LRNITAKLFVTBNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.209086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4224565
• LogD (pH = 7.4): 2.51146
• Log P: 2.5747898
• 摩尔折射率: 98.9977 cm^3
• 极化性: 37.663322 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.19
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4