N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-[1-(thiophen-3-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

• ChemBase编号: 602983
• 分子式: C21H20N4O2S2
• 平均质量: 424.5391
• 单一同位素质量: 424.1027679
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1cc2c(OCCO2)cc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)Cc1cscc1)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H20N4O2S2/c1-14-20(17-4-6-25(24-17)12-16-5-9-28-13-16)29-21(23-14)22-11-15-2-3-18-19(10-15)27-8-7-26-18/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,22,23)
• InChIKey: CZEQRLLUFIINNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-[1-(thiophen-3-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-[1-(3-thienylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.503908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1196656
• LogD (pH = 7.4): 4.120588
• Log P: 4.1205993
• 摩尔折射率: 126.2651 cm^3
• 极化性: 44.510754 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -7.13
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6