3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 743550
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1nc2c(n1C)ccc(NC(=O)N(Cc1ccncc1)CC1OCCC1)c2
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)Nc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C19H22N6O2/c1-24-18-5-4-15(11-17(18)22-23-24)21-19(26)25(13-16-3-2-10-27-16)12-14-6-8-20-9-7-14/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,21,26)
• InChIKey: GAZGXWJRBMDPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(1-methyl-1,2,3-benzotriazol-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• 别名: N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.796185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5922705
• LogD (pH = 7.4): 1.7002438
• Log P: 1.701865
• 摩尔折射率: 113.3176 cm^3
• 极化性: 39.40924 Å^3
• 极化表面积: 85.17 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: 0.14
• LOG S: -2.0
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5