1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

• ChemBase编号: 782218
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12nn(nc1cccc2NC(=O)NCC(N1CCCC1)c1occc1)C
• Canonical SMILES: O=C(Nc1cccc2c1nn(n2)C)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C18H22N6O2/c1-23-21-14-7-4-6-13(17(14)22-23)20-18(25)19-12-15(16-8-5-11-26-16)24-9-2-3-10-24/h4-8,11,15H,2-3,9-10,12H2,1H3,(H2,19,20,25)
• InChIKey: JKEHYGLTLRLOCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea
• IUPAC传统名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(2-methyl-1,2,3-benzotriazol-4-yl)urea
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-N'-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.500492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44446996
• LogD (pH = 7.4): 1.2974539
• Log P: 1.8833529
• 摩尔折射率: 110.2664 cm^3
• 极化性: 38.00862 Å^3
• 极化表面积: 88.22 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: 2
• Log P: 1.98
• LOG S: -3.48
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 5