3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

• ChemBase编号: 510684
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: s1c(NC(=O)N(Cc2n[nH]c3c2CCCC3)C)nnc1C1CCC1
• Canonical SMILES: CN(C(=O)Nc1nnc(s1)C1CCC1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H22N6OS/c1-22(9-13-11-7-2-3-8-12(11)18-19-13)16(23)17-15-21-20-14(24-15)10-5-4-6-10/h10H,2-9H2,1H3,(H,18,19)(H,17,21,23)
• InChIKey: XGULRINYKRZJFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• IUPAC传统名: 3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• 别名: N'-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.288699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.457846
• LogD (pH = 7.4): 2.457431
• Log P: 2.4579654
• 摩尔折射率: 95.928 cm^3
• 极化性: 34.624023 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.8
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4